SPECIAL SEMINAR: Navigating stability and metastability in the design and synthesis of novel materials

21 Mar
Materials Science Seminars
Wenhao Sun
Tuesday, March 21, 2017 -
10:00am to 11:00am
60 Oxford Street- Room 330


Despite rapid progress in the computational design of novel functional materials, the materials discovery pipeline remains bottlenecked by our inability to reliably synthesize predicted compounds in the lab. Developing a theoretical foundation for predictive materials synthesis requires a more quantitative understanding of metastable phases, which often appear as kinetic byproducts during materials formation. By mapping the thermodynamic landscape of crystalline metastability [1], and calculating relative nucleation rates between competing polymorphs [2], we can construct synthesis maps to navigate through the thermodynamic and kinetic energy landscape towards desired material phases. I will showcase several applications of this ab initio framework to predict non-equilibrium crystallization pathways of carbonate minerals and functional manganese oxides in hydrothermal synthesis, and conclude with thermodynamic strategies for the discovery and synthesis of metastable thin-film nitride semiconductors. Mastering metastability will deepen our fundamental understanding of nucleation and crystal growth, and can expand the search space for functional technological materials beyond equilibrium phases and compositions.